ChemSpider 2D Image | 1-(2-Fluorophenyl)-3-{3-[4-(2-nitrophenyl)-1-piperazinyl]propyl}urea | C20H24FN5O3

1-(2-Fluorophenyl)-3-{3-[4-(2-nitrophenyl)-1-piperazinyl]propyl}urea

  • Molecular FormulaC20H24FN5O3
  • Average mass401.435 Da
  • Monoisotopic mass401.186310 Da
  • ChemSpider ID2232564

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(2-Fluorophenyl)-3-{3-[4-(2-nitrophenyl)-1-piperazinyl]propyl}urea [ACD/IUPAC Name]
1-(2-Fluorophényl)-3-{3-[4-(2-nitrophényl)-1-pipérazinyl]propyl}urée [French] [ACD/IUPAC Name]
1-(2-Fluorphenyl)-3-{3-[4-(2-nitrophenyl)-1-piperazinyl]propyl}harnstoff [German] [ACD/IUPAC Name]
Urea, N-(2-fluorophenyl)-N'-[3-[4-(2-nitrophenyl)-1-piperazinyl]propyl]- [ACD/Index Name]
3-(2-FLUOROPHENYL)-1-{3-[4-(2-NITROPHENYL)PIPERAZIN-1-YL]PROPYL}UREA
N-(2-fluorophenyl)-N'-{3-[4-(2-nitrophenyl)-1-piperazinyl]propyl}urea

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 551.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.3±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 6.46
ACD/KOC (pH 5.5): 52.37
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 127.28
ACD/KOC (pH 7.4): 1032.19
Polar Surface Area: 93 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 309.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.776
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1356 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -14.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9691
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2259  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5976  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5291
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6932
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.13E-007 Pa (1.6E-009 mm Hg)
  Log Koa (Koawin est  ): 18.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.1 
       Octanol/air (Koa) model:  2.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.2583 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.032E+005
      Log Koc:  5.013 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.684 (BCF = 48.26)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+013  hours   (1.844E+012 days)
    Half-Life from Model Lake : 4.829E+014  hours   (2.012E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.62e-008       1.61         1000       
   Water     6.25            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.228           3.89e+004    0          
     Persistence Time: 6.77e+003 hr

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